(3-methoxy-4-nitrophenyl)methanesulfonic acid

C8H9NO6S — CID 139537525

IUPAC(3-methoxy-4-nitrophenyl)methanesulfonic acid
SMILESCOc1cc(CS(=O)(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO6S/c1-15-8-4-6(5-16(12,13)14)2-3-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyGWQQDIRXWOUHJP-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.99
Rot. Bonds4

About (3-methoxy-4-nitrophenyl)methanesulfonic acid

(3-methoxy-4-nitrophenyl)methanesulfonic acid (PubChem CID 139537525) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methanesulfonic acid
PubChem CID139537525
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name(3-methoxy-4-nitrophenyl)methanesulfonic acid
SMILESCOc1cc(CS(=O)(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO6S/c1-15-8-4-6(5-16(12,13)14)2-3-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyGWQQDIRXWOUHJP-UHFFFAOYSA-N
XLogP0.99
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methanesulfonic acid?
The IUPAC name of (3-methoxy-4-nitrophenyl)methanesulfonic acid (CID 139537525) is (3-methoxy-4-nitrophenyl)methanesulfonic acid.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methanesulfonic acid?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methanesulfonic acid is COc1cc(CS(=O)(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)methanesulfonic acid?
The InChIKey is GWQQDIRXWOUHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c1-15-8-4-6(5-16(12,13)14)2-3-7(8)9(10)11/h2-4H,5H2,1H3,(H,12,13,14).
What are the key properties of (3-methoxy-4-nitrophenyl)methanesulfonic acid?
(3-methoxy-4-nitrophenyl)methanesulfonic acid has a molecular weight of 247.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methanesulfonic acid is sourced from PubChem (CID 139537525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).